N-methyl-4-(piperidin-1-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 419779
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1c(scc1CN(C(=O)c1ccc(CN2CCCCC2)cc1)C)C(C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)c1ccc(cc1)CN1CCCCC1)C)C
• InChI: InChI=1S/C21H29N3OS/c1-16(2)20-22-19(15-26-20)14-23(3)21(25)18-9-7-17(8-10-18)13-24-11-5-4-6-12-24/h7-10,15-16H,4-6,11-14H2,1-3H3
• InChIKey: UKJHXERCHRFHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-1-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72183096
• LogD (pH = 7.4): 2.3409925
• Log P: 3.8943257
• 摩尔折射率: 108.5554 cm^3
• 极化性: 41.49248 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.05
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6